[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 312190
• 分子式: C12H14N2S
• 平均质量: 218.31796
• 单一同位素质量: 218.08776946
• SMILES: s1c(ccc1C)CNCc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CNCc1ccncc1
• InChI: InChI=1S/C12H14N2S/c1-10-2-3-12(15-10)9-14-8-11-4-6-13-7-5-11/h2-7,14H,8-9H2,1H3
• InChIKey: WWTLIMSYMOPQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(4-pyridinylmethyl)methanamine

登记号

• CAS号: 893597-67-6
• MDL号: MFCD07406710

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.2058176
• LogD (pH = 7.4): 1.4693981
• Log P: 2.5971375
• 摩尔折射率: 63.7079 cm^3
• 极化性: 24.641506 Å^3
• 极化表面积: 24.92 Å^2